(3S,10S,13S,16S,19S)-16-[(4-hydroxyphenyl)methyl]-11,14-dimethyl-3-(2-methylpropyl)-10,13-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone

C35H53N5O8 — CID 167335300

IUPAC(3S,10S,13S,16S,19S)-16-[(4-hydroxyphenyl)methyl]-11,14-dimethyl-3-(2-methylpropyl)-10,13-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
SMILESCC(C)C[C@@H]1OC(=O)CCNC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C35H53N5O8/c1-20(2)18-27-34(46)40-17-9-10-26(40)31(43)37-25(19-23-11-13-24(41)14-12-23)33(45)39(8)30(22(5)6)35(47)38(7)29(21(3)4)32(44)36-16-15-28(42)48-27/h11-14,20-22,25-27,29-30,41H,9-10,15-19H2,1-8H3,(H,36,44)(H,37,43)/t25-,26-,27-,29-,30-/m0/s1
InChIKeyACYAHHDJMHOHHS-HXSXYBSHSA-N
MW671.84 g/mol
LogP1.85
Rot. Bonds6

About (3S,10S,13S,16S,19S)-16-[(4-hydroxyphenyl)methyl]-11,14-dimethyl-3-(2-methylpropyl)-10,13-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone

(3S,10S,13S,16S,19S)-16-[(4-hydroxyphenyl)methyl]-11,14-dimethyl-3-(2-methylpropyl)-10,13-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone (PubChem CID 167335300) has the molecular formula C35H53N5O8 and a molecular weight of 671.84 g/mol. Its IUPAC name is (3S,10S,13S,16S,19S)-16-[(4-hydroxyphenyl)methyl]-11,14-dimethyl-3-(2-methylpropyl)-10,13-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone.

Molecular Properties

Compound Name(3S,10S,13S,16S,19S)-16-[(4-hydroxyphenyl)methyl]-11,14-dimethyl-3-(2-methylpropyl)-10,13-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
PubChem CID167335300
Molecular FormulaC35H53N5O8
Molecular Weight671.84 g/mol
Exact Mass671.39
IUPAC Name(3S,10S,13S,16S,19S)-16-[(4-hydroxyphenyl)methyl]-11,14-dimethyl-3-(2-methylpropyl)-10,13-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
SMILESCC(C)C[C@@H]1OC(=O)CCNC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C35H53N5O8/c1-20(2)18-27-34(46)40-17-9-10-26(40)31(43)37-25(19-23-11-13-24(41)14-12-23)33(45)39(8)30(22(5)6)35(47)38(7)29(21(3)4)32(44)36-16-15-28(42)48-27/h11-14,20-22,25-27,29-30,41H,9-10,15-19H2,1-8H3,(H,36,44)(H,37,43)/t25-,26-,27-,29-,30-/m0/s1
InChIKeyACYAHHDJMHOHHS-HXSXYBSHSA-N
XLogP1.85
TPSA165.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.84
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S,10S,13S,16S,19S)-16-[(4-hydroxyphenyl)methyl]-11,14-dimethyl-3-(2-methylpropyl)-10,13-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone with MolForge

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Related Compounds

(3S,10R,13R,16R,19S)-16-benzyl-11,14-dimethyl-3-(2-methylpropyl)-10,13-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
CID 163195377
16-benzyl-11,14-dimethyl-3,10-bis(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
CID 85084012
(3S,9S,12S,15S,18S)-15-benzyl-10,13-dimethyl-3-(2-methylpropyl)-9,12-di(propan-2-yl)-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 167335305
(3R,10S,13S,16S,19R)-16-[(2R)-butan-2-yl]-10,11,14-trimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
CID 171354668
(3R,19S)-16-butan-2-yl-10,11,14-trimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
CID 162943309
3-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,3,5,6,9,10,11,11a-octahydropyrrolo[1,2-a][1,4,7]triazonine-1,4,7-trione
CID 163114193
(13S,16S,19S)-16-benzyl-11,20-dimethyl-3-(2-methylpropyl)-10,13-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
CID 177433267
(3S,6S,9S,12S,15S,18S)-15-[(4-hydroxyphenyl)methyl]-3,6,9,12-tetrakis(2-methylpropyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 134827180
(3R,10S,13S,16S,19S)-16-ethyl-10,11-dimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
CID 44575684
(3S,6S,9S,12S,18S,21S)-3-[(4-hydroxyphenyl)methyl]-6,9,12,18-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 10628986
(3S,6S,12S,15S)-3-[(4-hydroxyphenyl)methyl]-12-propan-2-yl-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone
CID 10027074
(3R,6R,9R,12S,15R)-3,6-bis[(4-hydroxyphenyl)methyl]-7-methyl-9,12-di(propan-2-yl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
CID 162934765

Frequently Asked Questions

What is the IUPAC name of (3S,10S,13S,16S,19S)-16-[(4-hydroxyphenyl)methyl]-11,14-dimethyl-3-(2-methylpropyl)-10,13-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?
The IUPAC name of (3S,10S,13S,16S,19S)-16-[(4-hydroxyphenyl)methyl]-11,14-dimethyl-3-(2-methylpropyl)-10,13-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone (CID 167335300) is (3S,10S,13S,16S,19S)-16-[(4-hydroxyphenyl)methyl]-11,14-dimethyl-3-(2-methylpropyl)-10,13-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone.
What is the SMILES notation for (3S,10S,13S,16S,19S)-16-[(4-hydroxyphenyl)methyl]-11,14-dimethyl-3-(2-methylpropyl)-10,13-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?
The canonical SMILES for (3S,10S,13S,16S,19S)-16-[(4-hydroxyphenyl)methyl]-11,14-dimethyl-3-(2-methylpropyl)-10,13-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone is CC(C)C[C@@H]1OC(=O)CCNC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (3S,10S,13S,16S,19S)-16-[(4-hydroxyphenyl)methyl]-11,14-dimethyl-3-(2-methylpropyl)-10,13-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?
The InChIKey is ACYAHHDJMHOHHS-HXSXYBSHSA-N. The full InChI is InChI=1S/C35H53N5O8/c1-20(2)18-27-34(46)40-17-9-10-26(40)31(43)37-25(19-23-11-13-24(41)14-12-23)33(45)39(8)30(22(5)6)35(47)38(7)29(21(3)4)32(44)36-16-15-28(42)48-27/h11-14,20-22,25-27,29-30,41H,9-10,15-19H2,1-8H3,(H,36,44)(H,37,43)/t25-,26-,27-,29-,30-/m0/s1.
What are the key properties of (3S,10S,13S,16S,19S)-16-[(4-hydroxyphenyl)methyl]-11,14-dimethyl-3-(2-methylpropyl)-10,13-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?
(3S,10S,13S,16S,19S)-16-[(4-hydroxyphenyl)methyl]-11,14-dimethyl-3-(2-methylpropyl)-10,13-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone has a molecular weight of 671.84 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10S,13S,16S,19S)-16-[(4-hydroxyphenyl)methyl]-11,14-dimethyl-3-(2-methylpropyl)-10,13-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone is sourced from PubChem (CID 167335300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).